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CHEMBRIDGE-ZINC01904959

 MMsINC code: MMs00699796
Type: Neutral
Formula: C16H15N3O7S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O
-])c1
InChI:   InChI=1/C16H15N3O7S/c1-4-26-16(21)13-8(2)9(3)27-15(13)17-14(20)10-5-11(18(22)23)7-12(6-10)19(24)25/h5-7H,4H2,1-3H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.376 g/mol  logS: -6.08314  SlogP: 3.61034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034797  Sterimol/B1: 2.11515  Sterimol/B2: 2.53574  Sterimol/B3: 4.76857
  Sterimol/B4: 10.2027  Sterimol/L: 16.0644 
 
 Surface and Volume Properties
  Accessible surface: 616.083  Positive charged surface: 266.937  Negative charged surface: 349.146  Volume: 323.625
  Hydrophobic surface: 368.732  Hydrophilic surface: 247.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.